4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

C17H17N3S — CID 79756400

IUPAC4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H17N3S/c1-13-7-5-6-8-14(13)11-12-20-16(18-19-17(20)21)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyUJIRQBNCMSHTNW-UHFFFAOYSA-N
MW295.41 g/mol
LogP4.16
Rot. Bonds4

About 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione

4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (PubChem CID 79756400) has the molecular formula C17H17N3S and a molecular weight of 295.41 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
PubChem CID79756400
Molecular FormulaC17H17N3S
Molecular Weight295.41 g/mol
Exact Mass295.11
IUPAC Name4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione
SMILESCc1ccccc1CCn1c(-c2ccccc2)n[nH]c1=S
InChIInChI=1S/C17H17N3S/c1-13-7-5-6-8-14(13)11-12-20-16(18-19-17(20)21)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3,(H,19,21)
InChIKeyUJIRQBNCMSHTNW-UHFFFAOYSA-N
XLogP4.16
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione (CID 79756400) is 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is Cc1ccccc1CCn1c(-c2ccccc2)n[nH]c1=S.
What is the InChIKey of 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
The InChIKey is UJIRQBNCMSHTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S/c1-13-7-5-6-8-14(13)11-12-20-16(18-19-17(20)21)15-9-3-2-4-10-15/h2-10H,11-12H2,1H3,(H,19,21).
What are the key properties of 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione?
4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione has a molecular weight of 295.41 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)ethyl]-3-phenyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 79756400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).